ChemSpider 2D Image | {2-[(4-Chlorobenzoyl)amino]phenyl}(oxo)acetic acid | C15H10ClNO4

{2-[(4-Chlorobenzoyl)amino]phenyl}(oxo)acetic acid

  • Molecular FormulaC15H10ClNO4
  • Average mass303.697 Da
  • Monoisotopic mass303.029846 Da
  • ChemSpider ID89914

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

{2-[(4-Chlorbenzoyl)amino]phenyl}(oxo)essigsäure [German] [ACD/IUPAC Name]
{2-[(4-Chlorobenzoyl)amino]phenyl}(oxo)acetic acid [ACD/IUPAC Name]
Acide {2-[(4-chlorobenzoyl)amino]phényl}(oxo)acétique [French] [ACD/IUPAC Name]
Benzeneacetic acid, 2-[(4-chlorobenzoyl)amino]-α-oxo- [ACD/Index Name]
2-(2-(4-Chlorobenzamido)phenyl)-2-oxoacetic acid
54778-24-4 [RN]
56528-77-9 [RN]
Benzeneacetic acid, 2-((4-chlorobenzoyl)amino)-α-oxo-
N-4-chlorobenzoylisatinic acid
N-p-Chlorobenzoylisatinic acid

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 234527 [DBID]
NSC234527 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 409.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.8±3.0 kJ/mol
Flash Point: 201.7±28.7 °C
Index of Refraction: 1.672
Molar Refractivity: 77.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.66
ACD/LogD (pH 5.5): -0.62
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 83 Å2
Polarizability: 30.6±0.5 10-24cm3
Surface Tension: 66.6±3.0 dyne/cm
Molar Volume: 206.4±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-010  (Modified Grain method)
    Subcooled liquid VP: 1.22E-008 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  17.27
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  136.58 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.25E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.383E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -14.528  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.838
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7034
   Biowin2 (Non-Linear Model)     :   0.5038
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6318  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8352  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1883
   Biowin6 (MITI Non-Linear Model):   0.0299
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7107
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.63E-006 Pa (1.22E-008 mm Hg)
  Log Koa (Koawin est  ): 17.838
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.84 
       Octanol/air (Koa) model:  1.69E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.0892 E-12 cm3/molecule-sec
      Half-Life =     0.817 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.806 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.12
      Log Koc:  1.005 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  7.25E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.407E+013  hours   (5.864E+011 days)
    Half-Life from Model Lake : 1.535E+014  hours   (6.397E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               9.38  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.23  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.76e-008       19.6         1000       
   Water     11.9            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.554           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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